Chlorine in PDB 7kbn: 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site

Enzymatic activity of 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site

All present enzymatic activity of 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site:
4.2.1.20;

Protein crystallography data

The structure of 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site, PDB code: 7kbn was solved by E.Hilario, M.F.Dunn, L.J.Mueller, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.31 / 1.60
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 184.09, 60.59, 67.33, 90, 94.63, 90
R / Rfree (%) 17.1 / 19.6

Other elements in 7kbn:

The structure of 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Caesium (Cs) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site (pdb code 7kbn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site, PDB code: 7kbn:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 7kbn

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Chlorine binding site 1 out of 8 in the 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl409

b:43.6
occ:0.62
 CL A:CL409 0.0 43.6 0.6
CL A:CL409 2.0 40.3 0.4
O A:HOH645 3.0 44.5 1.0
OD1 A:ASN187 3.5 85.7 1.0
O A:SER180 3.7 35.3 1.0
CG A:ASN187 3.8 77.9 1.0
CA A:GLY181 3.9 33.1 1.0
ND2 A:ASN187 4.1 78.9 1.0
NH1 A:ARG179 4.2 34.5 1.0
C A:SER180 4.3 34.6 1.0
CA B:GLY179 4.3 30.3 1.0
O B:GLY179 4.4 32.7 1.0
N A:GLY181 4.4 35.2 1.0
CD A:ARG179 4.5 38.8 1.0
O B:HOH676 4.5 33.0 1.0
OG A:SER180 4.7 38.9 1.0
CB A:ASN187 4.7 64.3 1.0
CZ A:ARG179 4.8 39.6 1.0
O A:HOH596 4.8 58.6 1.0
C B:GLY179 4.9 29.4 1.0
NE A:ARG179 4.9 37.7 1.0

Chlorine binding site 2 out of 8 in 7kbn

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Chlorine binding site 2 out of 8 in the 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl409

b:40.3
occ:0.38
 CL A:CL409 0.0 40.3 0.4
CL A:CL409 2.0 43.6 0.6
OG A:SER180 2.9 38.9 1.0
O B:GLY179 3.2 32.7 1.0
O A:SER180 3.5 35.3 1.0
CA B:GLY179 3.7 30.3 1.0
C A:SER180 3.7 34.6 1.0
C1 B:DMS413 3.8 29.6 1.0
C B:GLY179 3.9 29.4 1.0
N A:GLY181 4.0 35.2 1.0
CB A:SER180 4.1 36.8 1.0
O A:HOH531 4.1 52.7 1.0
CA A:GLY181 4.2 33.1 1.0
CA A:SER180 4.3 35.3 1.0
OD1 A:ASN187 4.5 85.7 1.0
O A:HOH596 4.6 58.6 1.0
N A:SER180 4.7 36.6 1.0
S B:DMS413 4.7 32.1 1.0
O A:HOH645 4.7 44.5 1.0
CD A:ARG179 4.9 38.8 1.0

Chlorine binding site 3 out of 8 in 7kbn

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Chlorine binding site 3 out of 8 in the 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl410

b:75.9
occ:1.00
 O A:HOH676 4.1 36.0 1.0
O B:HOH871 4.2 50.8 1.0
O B:HOH768 4.3 57.8 1.0
O B:HOH893 4.3 58.1 1.0
O B:HOH849 4.3 45.8 1.0
O A:HOH742 4.4 38.3 1.0
O A:HOH744 4.5 42.2 1.0
O A:HOH727 4.5 51.9 1.0
O A:HOH707 4.7 39.6 1.0
O A:HOH602 4.7 30.9 1.0
O A:HOH738 4.8 33.3 1.0

Chlorine binding site 4 out of 8 in 7kbn

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Chlorine binding site 4 out of 8 in the 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl411

b:81.8
occ:1.00
 OD1 A:ASN12 3.4 85.0 1.0
O A:GLU16 3.5 41.7 1.0
N A:GLU16 3.9 53.7 1.0
CA A:ASN12 4.0 48.7 1.0
C A:ARG15 4.1 59.4 1.0
O A:HOH605 4.2 56.0 1.0
CA A:ARG15 4.2 47.0 1.0
C A:GLU16 4.2 48.3 1.0
CG A:ASN12 4.4 80.5 1.0
O A:LEU11 4.4 47.1 1.0
O A:HOH608 4.4 47.6 1.0
CB A:ASN12 4.6 63.1 1.0
CA A:GLU16 4.6 54.4 1.0
O A:HOH568 4.6 65.5 1.0
O A:ASN12 4.7 51.6 1.0
N A:ASN12 4.7 48.0 1.0
O A:ARG15 4.8 69.4 1.0
C A:LEU11 4.8 47.5 1.0
C A:ASN12 4.9 52.0 1.0

Chlorine binding site 5 out of 8 in 7kbn

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Chlorine binding site 5 out of 8 in the 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl424

b:68.4
occ:1.00
 O A:HOH558 2.7 42.0 1.0
NH2 B:ARG175 3.0 31.5 1.0
O B:HOH812 3.4 47.6 0.6
NH1 B:ARG175 3.5 30.7 1.0
O B:HOH812 3.6 30.4 0.4
O B:HOH519 3.7 39.5 1.0
CZ B:ARG175 3.7 32.4 1.0
CD A:PRO57 3.8 28.9 1.0
O A:HOH614 4.0 29.3 1.0
ND2 B:ASN171 4.0 25.7 1.0
O A:SER55 4.0 26.9 1.0
O B:HOH690 4.2 41.2 1.0
CA A:ASP56 4.3 29.1 1.0
OD1 A:ASP56 4.5 30.1 1.0
N A:PRO57 4.5 24.6 1.0
OE1 A:GLN65 4.6 33.8 1.0
CG A:PRO57 4.6 29.0 1.0
CD A:GLN65 4.7 31.2 1.0
CG A:GLN65 4.8 27.4 1.0
C A:ASP56 4.8 26.3 1.0
CG B:ASN171 4.9 24.9 1.0
OE2 B:GLU172 4.9 56.6 1.0
CB B:ASN171 4.9 24.5 1.0
C A:SER55 5.0 25.0 1.0

Chlorine binding site 6 out of 8 in 7kbn

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Chlorine binding site 6 out of 8 in the 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl425

b:46.0
occ:1.00
 O B:ASP225 2.9 19.6 1.0
O B:SER249 3.1 25.9 1.0
O B:HOH628 3.3 28.9 1.0
O2 B:EDO406 3.7 56.6 1.0
C B:ASP225 3.8 16.6 1.0
N B:GLY251 4.1 18.0 1.0
CA B:ASP225 4.1 19.1 1.0
C1 B:EDO406 4.2 45.3 1.0
C B:SER249 4.3 24.8 1.0
CB B:ASP225 4.3 19.0 1.0
O B:HOH861 4.3 30.1 1.0
O B:HOH705 4.4 44.5 0.8
C2 B:EDO406 4.4 51.5 1.0
OD1 B:ASP225 4.6 26.6 1.0
O B:HOH805 4.6 39.9 1.0
O B:HOH860 4.6 27.6 1.0
CA B:GLY251 4.7 18.5 1.0
C B:VAL250 4.9 21.7 1.0
CG B:ASP225 4.9 24.5 1.0
CA B:VAL250 4.9 19.9 1.0
N B:ALA226 5.0 18.8 1.0

Chlorine binding site 7 out of 8 in 7kbn

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Chlorine binding site 7 out of 8 in the 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl426

b:67.7
occ:1.00
 C2 B:DMS418 3.5 64.7 1.0
O B:GLN36 3.7 32.4 1.0
O B:LYS37 3.9 36.0 1.0
O B:HOH880 4.0 42.8 1.0
C B:LYS37 4.0 29.1 1.0
O B:HOH902 4.2 55.5 1.0
CA B:LYS37 4.2 28.2 1.0
C B:GLN36 4.7 29.7 1.0
N B:ASP38 4.7 28.8 1.0
N B:LYS37 4.9 29.1 1.0
CG B:GLN42 4.9 27.6 1.0
N B:PRO39 4.9 35.5 1.0
CG B:PRO39 5.0 44.6 1.0

Chlorine binding site 8 out of 8 in 7kbn

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Chlorine binding site 8 out of 8 in the 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl427

b:83.5
occ:1.00
 O B:HOH828 3.6 46.5 1.0
O B:HOH899 4.3 37.5 1.0
O B:HOH797 4.5 29.8 1.0
O B:HOH572 4.6 30.8 1.0
O B:HOH908 4.6 44.4 1.0
O B:HOH914 4.8 54.7 1.0
O B:HOH891 4.8 28.6 1.0
O B:HOH915 4.8 42.4 1.0
O B:HOH845 4.9 34.4 1.0
O B:HOH821 4.9 48.0 1.0
O B:HOH596 4.9 23.9 1.0

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller. 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzenesulfonyl) -2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site. To Be Published.
Page generated: Mon Jul 29 23:26:16 2024

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